Biphenyl (Predicted)

Basic Info

FADB-China IDP1056
Molecular NameBiphenyl
Basis for prediction 2-Phenylphenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6593
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.5258
Similarity (based on MCS)0.9231
2D StructureNo image
SMILESc1ccc(-c2ccccc2)cc1
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9735
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8926
P-glycoprotein SubstrateNon-substrate0.8067
P-glycoprotein InhibitorNon-inhibitor0.9398
Non-inhibitor0.9477
Renal Organic Cation TransporterNon-inhibitor0.8309
Distribution
Subcellular localizationMitochondria0.6269
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7929
CYP450 2D6 SubstrateNon-substrate0.9191
CYP450 3A4 SubstrateNon-substrate0.7884
CYP450 1A2 InhibitorInhibitor0.5656
CYP450 2C9 InhibitorNon-inhibitor0.7950
CYP450 2D6 InhibitorNon-inhibitor0.9652
CYP450 2C19 InhibitorNon-inhibitor0.7489
CYP450 3A4 InhibitorNon-inhibitor0.9586
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7077
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9623
Non-inhibitor0.9084
AMES ToxicityNon AMES toxic0.9280
CarcinogensNon-carcinogens0.5233
Fish ToxicityHigh FHMT0.9678
Tetrahymena Pyriformis ToxicityHigh TPT0.9981
Honey Bee ToxicityHigh HBT0.7014
BiodegradationNot ready biodegradable0.7578
Acute Oral ToxicityIII0.8330
Carcinogenicity (Three-class)Warning0.4112

ADMET -- Regression

Model Value Unit
Aqueous solubility-5.0135LogS
Caco-2 Permeability2.0284LogPapp, cm/s
Rat Acute Toxicity1.9506LD50, mol/kg
Fish Toxicity0.2361pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.1751pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link